1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate

C17H22F2O4 — CID 91712898

IUPAC1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)OCc1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2O4/c1-4-9-22-15(20)17(5-2,6-3)16(21)23-11-12-7-8-13(18)14(19)10-12/h7-8,10H,4-6,9,11H2,1-3H3
InChIKeyGRWXCDAWROEIEP-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.77
Rot. Bonds8

About 1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate

1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate (PubChem CID 91712898) has the molecular formula C17H22F2O4 and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate
PubChem CID91712898
Molecular FormulaC17H22F2O4
Molecular Weight328.35 g/mol
Exact Mass328.15
IUPAC Name1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)OCc1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2O4/c1-4-9-22-15(20)17(5-2,6-3)16(21)23-11-12-7-8-13(18)14(19)10-12/h7-8,10H,4-6,9,11H2,1-3H3
InChIKeyGRWXCDAWROEIEP-UHFFFAOYSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate
CID 91712632
1-O-(2-fluorophenyl) 3-O-propyl 2,2-diethylpropanedioate
CID 91708713
1-O-[(3-chlorophenyl)methyl] 3-O-hexadecyl 2,2-diethylpropanedioate
CID 91707605
4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740368
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
CID 82919875
bis[(3,5-dibromophenyl)methyl] 2,2-diethylpropanedioate
CID 174973705
(3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91712545
2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 91720074
1-O-[(3-chlorophenyl)methyl] 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91712484
(4-fluoro-3-hydroxyphenyl)methyl acetate
CID 130354561
ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate
CID 106488610
2-fluoro-4-(propoxymethyl)benzoic acid
CID 18913749

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate (CID 91712898) is 1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate is CCCOC(=O)C(CC)(CC)C(=O)OCc1ccc(F)c(F)c1.
What is the InChIKey of 1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate?
The InChIKey is GRWXCDAWROEIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O4/c1-4-9-22-15(20)17(5-2,6-3)16(21)23-11-12-7-8-13(18)14(19)10-12/h7-8,10H,4-6,9,11H2,1-3H3.
What are the key properties of 1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate?
1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate has a molecular weight of 328.35 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3,4-difluorophenyl)methyl] 3-O-propyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91712898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).